4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 568544
• 分子式: C26H29NO4S
• 平均质量: 451.57776
• 单一同位素质量: 451.18172941
• SMILES: c12c(c(cc(c1)c1ccc(SC)cc1)OC)OCCN(C2)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(OC)ccc1OC)c1ccc(cc1)SC
• InChI: InChI=1S/C26H29NO4S/c1-28-22-7-10-24(29-2)20(14-22)16-27-11-12-31-26-21(17-27)13-19(15-25(26)30-3)18-5-8-23(32-4)9-6-18/h5-10,13-15H,11-12,16-17H2,1-4H3
• InChIKey: RTXWGDBQPYRJLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,5-dimethoxybenzyl)-9-methoxy-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.759105
• LogD (pH = 7.4): 5.0074534
• Log P: 5.112348
• 摩尔折射率: 130.9922 cm^3
• 极化性: 52.16347 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.9
• LOG S: -4.73
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3